CID 528698

3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one

Structural Information

Molecular Formula
C8H12O2
SMILES
CCC1=C(C(=O)CC1C)O
InChI
InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3
InChIKey
RSVAFMGHIDKYKB-UHFFFAOYSA-N
Compound name
3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

146
Patents

140.08372 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 127.1
[M+Na]+ 163.072938 136.5
[M-H]- 139.076444 130.1
[M+NH4]+ 158.117543 150.6
[M+K]+ 179.046878 134.7
[M+H-H2O]+ 123.080980 123.1
[M+HCOO]- 185.081921 150.4
[M+CH3COO]- 199.097571 172.7
[M+Na-2H]- 161.058386 130.3
[M]+ 140.08317142 127.3
[M]- 140.08426858 127.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe